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- Double-bond stereo
5-(4-Ethoxy-3-methoxyphenyl)-4-[(2E)-3-(2-furyl)-2-propenoyl]-3-hydroxy-1-[3-(4-morpholinyl)propyl]-1,5-dihydro-2H-pyrrol-2-one
CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)/C=C/c4ccco4
InChI=1S/C27H32N2O7/c1-3-35-22-10-7-19(18-23(22)33-2)25-24(21(30)9-8-20-6-4-15-36-20)26(31)27(32)29(25)12-5-11-28-13-16-34-17-14-28/h4,6-10,15,18,25,31H,3,5,11-14,16-17H2,1-2H3/b9-8+
ITJUZCHWBWEGHL-CMDGGOBGSA-N
CSID:11921994, http://www.chemspider.com/Chemical-Structure.11921994.html (accessed 19:24, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.09 (Adapted Stein & Brown method) Melting Pt (deg C): 288.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-018 (Modified Grain method) Subcooled liquid VP: 1.56E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.2 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.604E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -19.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5981 Biowin2 (Non-Linear Model) : 0.1368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8054 (months ) Biowin4 (Primary Survey Model) : 3.3005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2768 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1888 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.08E-013 Pa (1.56E-015 mm Hg) Log Koa (Koawin est ): 21.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+007 Octanol/air (Koa) model: 1.53E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.2817 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 302.9417 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.646 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.421 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-] Half-Life = 754.395 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 509.726 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1562 Log Koc: 3.194 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.855 (BCF = 7.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 4.1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+018 hours (1.326E+017 days) Half-Life from Model Lake : 3.471E+019 hours (1.446E+018 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.5e-006 0.8 1000 Water 22.7 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.91e+003 hr
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